N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide

C26H23N3O4 — CID 46226907

IUPACN-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C(C)(C)O)c3o2)cc1
InChIInChI=1S/C26H23N3O4/c1-16-6-4-5-7-22(16)32-15-23(30)28-19-10-8-18(9-11-19)25-29-21-13-17(14-27)12-20(24(21)33-25)26(2,3)31/h4-13,31H,15H2,1-3H3,(H,28,30)
InChIKeyDPSYAEWABAXSIW-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.92
Rot. Bonds6

About N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide

N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide (PubChem CID 46226907) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide
PubChem CID46226907
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC NameN-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C(C)(C)O)c3o2)cc1
InChIInChI=1S/C26H23N3O4/c1-16-6-4-5-7-22(16)32-15-23(30)28-19-10-8-18(9-11-19)25-29-21-13-17(14-27)12-20(24(21)33-25)26(2,3)31/h4-13,31H,15H2,1-3H3,(H,28,30)
InChIKeyDPSYAEWABAXSIW-UHFFFAOYSA-N
XLogP4.92
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-Isopropylbenzo[d]oxazol-2-yl)aniline
CID 772857
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 2872367
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3115982
4-Amino-2-(5-isopropylbenzo[d]oxazol-2-yl)phenol
CID 833827
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 1101438
N-[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 1115170
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 2871846
N-{4-[5-(butan-2-yl)-1,3-benzoxazol-2-yl]phenyl}-1-benzofuran-2-carboxamide
CID 3810598
4-Amino-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 653891
5-Amino-2-(5-isopropylbenzo[d]oxazol-2-yl)phenol
CID 741093
5-Amino-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenol
CID 776749
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 1341154

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide (CID 46226907) is N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C(C)(C)O)c3o2)cc1.
What is the InChIKey of N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is DPSYAEWABAXSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-16-6-4-5-7-22(16)32-15-23(30)28-19-10-8-18(9-11-19)25-29-21-13-17(14-27)12-20(24(21)33-25)26(2,3)31/h4-13,31H,15H2,1-3H3,(H,28,30).
What are the key properties of N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide?
N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 441.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyano-7-(2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 46226907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).